2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

C15H12ClFN4O2S — CID 57334444

IUPAC2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C15H12ClFN4O2S/c16-13-7-10(17)1-2-14(13)24(22,23)12-4-6-21(9-12)15-19-5-3-11(8-18)20-15/h1-3,5,7,12H,4,6,9H2/t12-/m0/s1
InChIKeyLZILJSDXPDZWNS-LBPRGKRZSA-N
MW366.81 g/mol
LogP2.19
Rot. Bonds3

About 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile

2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 57334444) has the molecular formula C15H12ClFN4O2S and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
PubChem CID57334444
Molecular FormulaC15H12ClFN4O2S
Molecular Weight366.81 g/mol
Exact Mass366.04
IUPAC Name2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C15H12ClFN4O2S/c16-13-7-10(17)1-2-14(13)24(22,23)12-4-6-21(9-12)15-19-5-3-11(8-18)20-15/h1-3,5,7,12H,4,6,9H2/t12-/m0/s1
InChIKeyLZILJSDXPDZWNS-LBPRGKRZSA-N
XLogP2.19
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile (CID 57334444) is 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is N#Cc1ccnc(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is LZILJSDXPDZWNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S/c16-13-7-10(17)1-2-14(13)24(22,23)12-4-6-21(9-12)15-19-5-3-11(8-18)20-15/h1-3,5,7,12H,4,6,9H2/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile?
2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 366.81 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 57334444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).